methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate

C15H19N3O2 — CID 126514802

IUPACmethyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
SMILES[H]/N=C/C(=N\N)c1cc(C(=O)OC)c(C)cc1C1CCC1
InChIInChI=1S/C15H19N3O2/c1-9-6-12(10-4-3-5-10)13(14(8-16)18-17)7-11(9)15(19)20-2/h6-8,10,16H,3-5,17H2,1-2H3/b16-8+,18-14+
InChIKeyUXSHZHPYQYDJJQ-HVFIVSQRSA-N
MW273.34 g/mol
LogP2.36
Rot. Bonds4

About methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate

methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate (PubChem CID 126514802) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
PubChem CID126514802
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
SMILES[H]/N=C/C(=N\N)c1cc(C(=O)OC)c(C)cc1C1CCC1
InChIInChI=1S/C15H19N3O2/c1-9-6-12(10-4-3-5-10)13(14(8-16)18-17)7-11(9)15(19)20-2/h6-8,10,16H,3-5,17H2,1-2H3/b16-8+,18-14+
InChIKeyUXSHZHPYQYDJJQ-HVFIVSQRSA-N
XLogP2.36
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294
4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
CID 158147651
sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
CID 162087241
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
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methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
methyl 2-amino-5-cyclobutylbenzoate
CID 107367727
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
CID 158921355
methyl 2-cyclobutyl-6-methylbenzoate
CID 144575018
ethyl 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 155685861
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate?
The IUPAC name of methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate (CID 126514802) is methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate is [H]/N=C/C(=N\N)c1cc(C(=O)OC)c(C)cc1C1CCC1.
What is the InChIKey of methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate?
The InChIKey is UXSHZHPYQYDJJQ-HVFIVSQRSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-6-12(10-4-3-5-10)13(14(8-16)18-17)7-11(9)15(19)20-2/h6-8,10,16H,3-5,17H2,1-2H3/b16-8+,18-14+.
What are the key properties of methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate?
methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate has a molecular weight of 273.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate is sourced from PubChem (CID 126514802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).